2-(Methylthio)-5,6,7,8-tetrahydroquinazolin-4(3H)-one

Introduction

CAS No. :	34170-21-3	MDL No. :	MFCD08744204
Formula :	C9H12N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCIOWMDHSRPCFY-UHFFFAOYSA-N
M.W :	196.27	Pubchem ID :	135435256
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.01
TPSA :	71.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.15 mg/ml ; 0.00584 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.583 mg/ml ; 0.00297 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.132 mg/ml ; 0.000675 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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