1-Chloroethyl cyclohexyl carbonate

Introduction

CAS No. :	99464-83-2	MDL No. :	MFCD04038149
Formula :	C9H15ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ONZWFHWHTYZZLM-UHFFFAOYSA-N
M.W :	206.67	Pubchem ID :	11229529
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.82
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.193 mg/ml ; 0.000931 mol/l
Class :	Soluble
Log S (Ali) :	-3.88
Solubility :	0.0274 mg/ml ; 0.000133 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	3.25 mg/ml ; 0.0157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.06

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	1760
Hazard Statements:	H227-H314	Packing Group:	Ⅱ
GHS Pictogram:

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