80841-78-7 4-(Chloromethyl)-5-methyl-1,3-dioxol-2-one

Introduction

CAS No. :	80841-78-7	MDL No. :	MFCD07787494
Formula :	C5H5ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QCLFSYYUWPUWQR-UHFFFAOYSA-N
M.W :	148.54	Pubchem ID :	9855518
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.97
TPSA :	43.35 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.46 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	3.98 mg/ml ; 0.0268 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.431 mg/ml ; 0.0029 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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