5-Amino-3-methylthiophene-2,4-dicarbonitrile

Introduction

CAS No. :	52603-48-2	MDL No. :	MFCD01105451
Formula :	C7H5N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GCSCENSWKWQJQG-UHFFFAOYSA-N
M.W :	163.20	Pubchem ID :	819555
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.12
TPSA :	101.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.634 mg/ml ; 0.00389 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0323 mg/ml ; 0.000198 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	2.26 mg/ml ; 0.0139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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