Thiazol-2-ylmethanamine

Introduction

CAS No. :	55661-33-1	MDL No. :	MFCD04113607
Formula :	C4H6N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JOZSYOPADROCMP-UHFFFAOYSA-N
M.W :	114.17	Pubchem ID :	2756507
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
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 :	29.79
TPSA :	67.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	-0.15
Log Po/w (WLOGP) :	0.45
Log Po/w (MLOGP) :	-0.88
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	13.9 mg/ml ; 0.121 mol/l
Class :	Very soluble
Log S (Ali) :	-0.81
Solubility :	17.9 mg/ml ; 0.156 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	5.95 mg/ml ; 0.0521 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Danger	Class:	8
Precautionary Statements:	P270-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338	UN#:	2735
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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