2-Methylquinolin-8-amine

Introduction

CAS No. :	18978-78-4	MDL No. :	MFCD00023998
Formula :	C10H10N2	Boiling Point :	No data available
Linear Structure Formula :	H2NC9H5(CH3)N	InChI Key :	JHIAOWGCGNMQKA-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	140457
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.11
TPSA :	38.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.317 mg/ml ; 0.00201 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.57 mg/ml ; 0.0036 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0304 mg/ml ; 0.000192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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