(E)-3-(2-Bromophenyl)acrylaldehyde

Introduction

CAS No. :	138555-58-5	MDL No. :	MFCD08448692
Formula :	C9H7BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NIDKLBQFMCVZKV-HWKANZROSA-N
M.W :	211.06	Pubchem ID :	10512662
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.24
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	2.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.213 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.661 mg/ml ; 0.00313 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.107 mg/ml ; 0.000508 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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