(E)-1-Bromo-4-(2-nitroprop-1-en-1-yl)benzene

Introduction

CAS No. :	131981-75-4	MDL No. :	MFCD01317591
Formula :	C9H8BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YHCYQNXJXRRFFM-VOTSOKGWSA-N
M.W :	242.07	Pubchem ID :	12363725
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.15
TPSA :	45.82 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) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0648 mg/ml ; 0.000268 mol/l
Class :	Soluble
Log S (Ali) :	-3.84
Solubility :	0.0346 mg/ml ; 0.000143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.187 mg/ml ; 0.000771 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P273-P280-P284-P301+P312+P330-P304+P340-P305+P351+P338-P337+P313-P342+P311-P501	UN#:	3077
Hazard Statements:	H302-H319-H334-H412	Packing Group:	Ⅲ
GHS Pictogram:

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