Oxolane-2-carbonyl chloride

Introduction

CAS No. :	52449-98-6	MDL No. :	MFCD09897727
Formula :	C5H7ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DVCFNCQPOANJGU-UHFFFAOYSA-N
M.W :	134.56	Pubchem ID :	551254
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.12
TPSA :	26.3 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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	5.99 mg/ml ; 0.0445 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	6.32 mg/ml ; 0.047 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	12.5 mg/ml ; 0.0931 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:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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