(5-Chlorothiophen-2-yl)methanamine hydrochloride

Introduction

CAS No. :	548772-41-4	MDL No. :	MFCD09971558
Formula :	C5H7Cl2NS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SIGIOUOPZWLIGU-UHFFFAOYSA-N
M.W :	184.09	Pubchem ID :	42940951
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.97
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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.327 mg/ml ; 0.00178 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.169 mg/ml ; 0.000921 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	0.908 mg/ml ; 0.00493 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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