Thiazol-2-ylmethanamine dihydrochloride

Introduction

CAS No. :	53332-78-8	MDL No. :	MFCD09817422
Formula :	C4H8Cl2N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SXOAJLQMTFZXKM-UHFFFAOYSA-N
M.W :	187.09	Pubchem ID :	44890709
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.72
TPSA :	67.15 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.03 mg/ml ; 0.00551 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.64 mg/ml ; 0.00342 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	9.75 mg/ml ; 0.0521 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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

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