(S)-2-(2-Chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetic acid hydrochloride

Introduction

CAS No. :	144750-42-5	MDL No. :	MFCD08063656
Formula :	C15H15Cl2NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FOKSIOUPGDBSLC-UQKRIMTDSA-N
M.W :	344.26	Pubchem ID :	45358950
Synonyms :		Chemical Name :	(S)-2-(2-Chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.27
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.6
TPSA :	68.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	3.53
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	4.1
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.139 mg/ml ; 0.000405 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.329 mg/ml ; 0.000957 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.0146 mg/ml ; 0.0000423 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.15

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

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