InChI=1/C11H12N2O2/c1-14-9-6-8(12)10-7(11(9)15-2)4-3-5-13-10/h3-6H,12H2,1-2H3

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Search term: RDFZQTDLGKFDNB-UHFFFAOYAE
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Inherent Properties, Identifiers and References

ChemSpider ID:	201763
Empirical Formula:	C₁₁H₁₂N₂O₂
Molecular Weight:	204.2252
Nominal Mass:	204 Da
Average Mass:	204.2252 Da
Monoisotopic Mass:	204.089878 Da

Systematic Name:

5,6-dimethoxyquinolin-8-amine

SMILES:

O(c1cc(N)c2ncccc2c1OC)C

InChI:

InChI=1/C11H12N2O2/c1-14-9-6-8(12)10-7(11(9)15-2)4-3-5-13-10/h3-6H,12H2,1-2H3

InChIKey:

RDFZQTDLGKFDNB-UHFFFAOYAE

Std. InChI:

InChI=1S/C11H12N2O2/c1-14-9-6-8(12)10-7(11(9)15-2)4-3-5-13-10/h3-6H,12H2,1-2H3

Std. InChIKey:

RDFZQTDLGKFDNB-UHFFFAOYSA-N

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Supplemental Information

Links & References

Philip Prathipati, Ngai Ling Ma* and Thomas H. Keller. Global Bayesian Models for the Prioritization of Antitubercular Agents, J. Chem. Inf. Model., 2008, 48 (12), pp 2362–2370

[DOI: 10.1021/ci800143n]

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

6938-02-9 [RN]

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	2.14	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	3	Polar Surface Area:	34.59 Å²
Index of Refraction:	1.634	Molar Refractivity:	59.77 cm³
Molar Volume:	167 cm³	Polarizability:	23.69 10^-24cm³
Surface Tension:	50 dyne/cm	Density:	1.222 g/cm³
Flash Point:	183.7 °C	Enthalpy of Vaporization:	62.83 kJ/mol
Boiling Point:	380.2 °C at 760 mmHg	Vapour Pressure:	5.55E-06 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000114 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1558
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29508 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-013  atm-m3/mole
   Group Method:   4.15E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.828E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -10.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6804
   Biowin2 (Non-Linear Model)     :   0.9369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3710
   Biowin6 (MITI Non-Linear Model):   0.1928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3734
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0152 Pa (0.000114 mm Hg)
  Log Koa (Koawin est  ): 12.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000197 
       Octanol/air (Koa) model:  0.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00708 
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1604
      Log Koc:  3.205 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.586 (BCF = 3.858)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.016E+006  hours   (8.401E+004 days)
    Half-Life from Model Lake : 2.199E+007  hours   (9.164E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00429         1.27         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 2, 1, 0, 0, 5, 0, 0, 0, 0, 0, 3, 6, 0, 10, 0, 0, 1, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Kinases	EGFr, epidermal growth factor receptor	1m17	0.97
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.94
Kinases	HSP90, human heat shock protein 90	1uy6	0.93
Kinases	SRC, tyrosine kinase SRC	2src	0.81
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.65
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.48
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.39
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.23
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.18
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Metalloenzymes	ADA, adenosine deaminase	1stw	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Serine Proteases	Thrombin	1ba8	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Serine Proteases	Trypsin	1bju	0.00