4-Methylthiazol-2-amine

Introduction

CAS No. :	1603-91-4	MDL No. :	MFCD00005329
Formula :	C4H6N2S	Boiling Point :	-
Linear Structure Formula :	NH2(C3HNS)CH3	InChI Key :	-
M.W :	114.17	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.48
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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	2.21 mg/ml ; 0.0194 mol/l
Class :	Very soluble
Log S (Ali) :	-2.01
Solubility :	1.12 mg/ml ; 0.00979 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	6.2 mg/ml ; 0.0543 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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