5-Methyl-2-((2-nitrophenyl)amino)thiophene-3-carbonitrile

Introduction

CAS No. :	138564-59-7	MDL No. :	MFCD06408054
Formula :	C12H9N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NPXUFPFFHANGDL-UHFFFAOYSA-N
M.W :	259.28	Pubchem ID :	395460
Synonyms :		Chemical Name :	5-Methyl-2-((2-nitrophenyl)amino)thiophene-3-carbonitrile

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.37
TPSA :	109.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.016 mg/ml ; 0.0000618 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.99
Solubility :	0.000266 mg/ml ; 0.00000103 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0209 mg/ml ; 0.0000807 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.06

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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