Hydrocinnamoyl chloride

Introduction

CAS No. :	645-45-4	MDL No. :	MFCD00000748
Formula :	C9H9ClO	Boiling Point :	-
Linear Structure Formula :	C6H5(CH2)2COCl	InChI Key :	MFEILWXBDBCWKF-UHFFFAOYSA-N
M.W :	168.62	Pubchem ID :	64801
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.02
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) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.229 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.246 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.029 mg/ml ; 0.000172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.1

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P261-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P363-P405-P501	UN#:	3265
Hazard Statements:	H302-H312-H314-H332	Packing Group:	Ⅱ
GHS Pictogram:

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