4-Methyl-7-nitro-1H-indole-3-carbonitrile

Introduction

CAS No. :	289483-82-5	MDL No. :	MFCD17779298
Formula :	C10H7N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XDNBPEYPQDBCIK-UHFFFAOYSA-N
M.W :	201.18	Pubchem ID :	11622527
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.8
TPSA :	85.4 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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.401 mg/ml ; 0.00199 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0842 mg/ml ; 0.000418 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.145 mg/ml ; 0.000719 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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

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