2-(Benzhydrylthio)acetic acid

Introduction

CAS No. :	63547-22-8	MDL No. :	MFCD05262040
Formula :	C15H14O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTHFEDOFDBZPRX-UHFFFAOYSA-N
M.W :	258.34	Pubchem ID :	2077886
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.87
TPSA :	62.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	3.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0317 mg/ml ; 0.000123 mol/l
Class :	Soluble
Log S (Ali) :	-4.66
Solubility :	0.0056 mg/ml ; 0.0000217 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.86
Solubility :	0.00361 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

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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