Phenyl 3-chloropropanoate

Introduction

CAS No. :	24552-27-0	MDL No. :	MFCD00045298
Formula :	C9H9ClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RAFRTSDUWORDLA-UHFFFAOYSA-N
M.W :	184.62	Pubchem ID :	141118
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.54
TPSA :	26.3 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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.435 mg/ml ; 0.00236 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.427 mg/ml ; 0.00231 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0568 mg/ml ; 0.000308 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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