Chloromethyl isopropyl carbonate

Introduction

CAS No. :	35180-01-9	MDL No. :	MFCD07375443
Formula :	C5H9ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHYNXXBAHWPABC-UHFFFAOYSA-N
M.W :	152.58	Pubchem ID :	14787051
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.7
TPSA :	35.53 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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	2.48 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (Ali) :	-2.38
Solubility :	0.632 mg/ml ; 0.00414 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	11.1 mg/ml ; 0.0729 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	2924
Hazard Statements:	H226-H314	Packing Group:	Ⅲ
GHS Pictogram:

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