(2-Methylquinolin-4-yl)methanol

Introduction

CAS No. :	4939-28-0	MDL No. :	MFCD07371472
Formula :	C11H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MNDWQNXETQDJMZ-UHFFFAOYSA-N
M.W :	173.21	Pubchem ID :	10149033
Synonyms :		Chemical Name :	(2-Methylquinolin-4-yl)methanol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.84
TPSA :	33.12 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.563 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (Ali) :	-2.01
Solubility :	1.69 mg/ml ; 0.00975 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0212 mg/ml ; 0.000122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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