4-Nitrothiophene-2-carbonitrile

Introduction

CAS No. :	42137-24-6	MDL No. :	MFCD03426907
Formula :	C5H2N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GXABDNAYUIKCPQ-UHFFFAOYSA-N
M.W :	154.15	Pubchem ID :	819044
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.86
TPSA :	97.85 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) :	0.76
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	-0.82
Log Po/w (SILICOS-IT) :	0.39
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) :	-2.03
Solubility :	1.43 mg/ml ; 0.00929 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.111 mg/ml ; 0.000721 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.12
Solubility :	11.7 mg/ml ; 0.0762 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P310-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H319-H332	Packing Group:
GHS Pictogram:

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