Thiophen-3-amine hydrochloride

Introduction

CAS No. :	25475-76-7	MDL No. :	MFCD11226843
Formula :	C4H6ClNS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BEBOUWGYKDEYIL-UHFFFAOYSA-N
M.W :	135.62	Pubchem ID :	12413181
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.69
TPSA :	54.26 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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.428 mg/ml ; 0.00316 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.206 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	8.04 mg/ml ; 0.0593 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	1759
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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