(S)-4-Methylbenzenesulfinamide

Introduction

CAS No. :	188447-91-8	MDL No. :	MFCD06858375
Formula :	C7H9NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YNJDSRPIGAUCEE-JTQLQIEISA-N
M.W :	155.22	Pubchem ID :	11116285
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.72
TPSA :	62.3 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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	1.9 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	1.34 mg/ml ; 0.00865 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.579 mg/ml ; 0.00373 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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