Ethyl 7-chloro-2-oxoheptanoate

Introduction

CAS No. :	78834-75-0	MDL No. :	MFCD07698675
Formula :	C9H15ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YJJLIIMRHGRCFM-UHFFFAOYSA-N
M.W :	206.67	Pubchem ID :	3018793
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.66
TPSA :	43.37 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	3.07 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (Ali) :	-2.5
Solubility :	0.66 mg/ml ; 0.00319 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.229 mg/ml ; 0.00111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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