3-Chloropropyl acetate

Introduction

CAS No. :	628-09-1	MDL No. :	MFCD00001000
Formula :	C5H9ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPOHQIPNNIMWRL-UHFFFAOYSA-N
M.W :	136.58	Pubchem ID :	12334
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.23
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	7.94 mg/ml ; 0.0581 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	4.93 mg/ml ; 0.0361 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	2.4 mg/ml ; 0.0175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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