Bis(1-chloroethyl) carbonate

Introduction

CAS No. :	50594-97-3	MDL No. :	MFCD20622709
Formula :	C5H8Cl2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MZFKWPWFMYRWPP-UHFFFAOYSA-N
M.W :	187.02	Pubchem ID :	14177376
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	38.5
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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.627 mg/ml ; 0.00335 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.129 mg/ml ; 0.00069 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	7.19 mg/ml ; 0.0385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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