2-Isobutyl-5-nitrobenzonitrile

Introduction

CAS No. :	288251-96-7	MDL No. :	MFCD27948833
Formula :	C11H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYTVZDZXEXCQFF-UHFFFAOYSA-N
M.W :	204.23	Pubchem ID :	22228030
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.37
TPSA :	69.61 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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.151 mg/ml ; 0.000738 mol/l
Class :	Soluble
Log S (Ali) :	-4.19
Solubility :	0.0132 mg/ml ; 0.0000648 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.163 mg/ml ; 0.000798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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