Chloromethyl methyl carbonate

Introduction

CAS No. :	40510-81-4	MDL No. :	MFCD19232041
Formula :	C3H5ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MFSHZGFPADYOTO-UHFFFAOYSA-N
M.W :	124.52	Pubchem ID :	14787050
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.09
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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	0.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	8.3 mg/ml ; 0.0666 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	3.49 mg/ml ; 0.028 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	26.4 mg/ml ; 0.212 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P210-P280-P305+P351+P338-P310	UN#:	2920
Hazard Statements:	H225-H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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