4-Chloro-2-(methylthio)-5,6,7,8-tetrahydroquinazoline

Introduction

CAS No. :	51660-11-8	MDL No. :	MFCD01568403
Formula :	C9H11ClN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XDQBZDZLOKZGBN-UHFFFAOYSA-N
M.W :	214.72	Pubchem ID :	4264640
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 :	0.0
Molar Refractivity :	56.19
TPSA :	51.08 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) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0698 mg/ml ; 0.000325 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.0222 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0282 mg/ml ; 0.000131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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

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