2-Amino-4-cyanothiazole

Introduction

CAS No. :	98027-21-5	MDL No. :	MFCD00233420
Formula :	C4H3N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YWADAVLEEDKKHR-UHFFFAOYSA-N
M.W :	125.15	Pubchem ID :	5084183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.23
TPSA :	90.94 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	-1.17
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.49
Solubility :	4.01 mg/ml ; 0.032 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	0.895 mg/ml ; 0.00715 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	13.2 mg/ml ; 0.105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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