3-Methylquinolin-8-ol

Introduction

CAS No. :	75457-13-5	MDL No. :	MFCD05662429
Formula :	C10H9NO	Boiling Point :	-
Linear Structure Formula :	NC9H5(OH)CH3	InChI Key :	LHPOFWYKNOUJJN-UHFFFAOYSA-N
M.W :	159.18	Pubchem ID :	4332281
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.73
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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.182 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.306 mg/ml ; 0.00192 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0503 mg/ml ; 0.000316 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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