5-Thiocyanatothiazol-2-amine

Introduction

CAS No. :	23056-10-2	MDL No. :	MFCD00727980
Formula :	C4H3N3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HUMARXMRTXDPPK-UHFFFAOYSA-N
M.W :	157.22	Pubchem ID :	3109677
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.99
TPSA :	116.24 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.23 mg/ml ; 0.00785 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0444 mg/ml ; 0.000283 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.12
Solubility :	12.0 mg/ml ; 0.0762 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

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

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