(E)-3-(4-Chlorophenyl)acrylaldehyde

Introduction

CAS No. :	49678-02-6	MDL No. :	MFCD00156880
Formula :	C9H7ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HONRSHHPFBMLBT-OWOJBTEDSA-N
M.W :	166.60	Pubchem ID :	5924929
Synonyms :		Chemical Name :	(E)-3-(4-Chlorophenyl)acrylaldehyde

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 :	46.55
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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.593 mg/ml ; 0.00356 mol/l
Class :	Soluble
Log S (Ali) :	-2.06
Solubility :	1.46 mg/ml ; 0.00876 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.151 mg/ml ; 0.000904 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319	Packing Group:	N/A
GHS Pictogram:

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