19181-53-4 6-Methylquinazolin-4-ol

Introduction

CAS No. :	19181-53-4	MDL No. :	MFCD00673185
Formula :	C9H8N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JUCDXPIFJIVICL-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	135452442
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.53
TPSA :	46.01 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	0.863 mg/ml ; 0.00539 mol/l
Class :	Soluble
Log S (Ali) :	-1.87
Solubility :	2.18 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.119 mg/ml ; 0.000743 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

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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