2-Methyl-3-(2-nitrovinyl)-1H-indole

Introduction

CAS No. :	2826-91-7	MDL No. :	MFCD00453860
Formula :	C11H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DTSVTKXSWKXFDC-VOTSOKGWSA-N
M.W :	202.21	Pubchem ID :	753340
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.46
TPSA :	61.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.158 mg/ml ; 0.000782 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0456 mg/ml ; 0.000226 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.144 mg/ml ; 0.000713 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P280-P370+P378	UN#:	1325
Hazard Statements:	H228	Packing Group:	Ⅲ
GHS Pictogram:

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