4-(Benzyloxy)benzothioamide

Introduction

CAS No. :	161975-22-0	MDL No. :	MFCD06738327
Formula :	C14H13NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZKFQPUSTRDXEAA-UHFFFAOYSA-N
M.W :	243.32	Pubchem ID :	7745254
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.89
TPSA :	67.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	4.01
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0524 mg/ml ; 0.000215 mol/l
Class :	Soluble
Log S (Ali) :	-4.36
Solubility :	0.0107 mg/ml ; 0.0000438 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.86
Solubility :	0.00337 mg/ml ; 0.0000138 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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