3-Aminothiophenol

Introduction

CAS No. :	22948-02-3	MDL No. :	MFCD00007791
Formula :	C6H7NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KFFUEVDMVNIOHA-UHFFFAOYSA-N
M.W :	125.19	Pubchem ID :	31577
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.1
TPSA :	64.82 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.49
Solubility :	4.09 mg/ml ; 0.0326 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	4.64 mg/ml ; 0.037 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	0.981 mg/ml ; 0.00783 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P270-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	3267
Hazard Statements:	H302-H314-H227	Packing Group:	Ⅱ
GHS Pictogram:

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