2-Amino-4-hydroxythiophene-3-carbonitrile

Introduction

CAS No. :	99580-50-4	MDL No. :	MFCD19204858
Formula :	C5H4N2OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BBSSHLOVHLENAE-UHFFFAOYSA-N
M.W :	140.16	Pubchem ID :	13548088
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.46
TPSA :	98.28 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	-0.9
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	0.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	1.95 mg/ml ; 0.0139 mol/l
Class :	Very soluble
Log S (Ali) :	-2.83
Solubility :	0.208 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	22.6 mg/ml ; 0.161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

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

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