2-Chloro-3-(hydroxymethylene)cyclohex-1-enecarbaldehyde

Introduction

CAS No. :	61010-04-6	MDL No. :	MFCD01863678
Formula :	C8H9ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	172.61	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.08
TPSA :	37.3 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	4.73 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	5.24 mg/ml ; 0.0304 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	5.07 mg/ml ; 0.0294 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

Signal Word:	Danger	Class:	4.1,8
Precautionary Statements:	P201-P202-P280-P210-P240-P264-P270-P301+P310-P330-P370+P378-P403+P233-P405-P501	UN#:	2925
Hazard Statements:	H228-H303-H314	Packing Group:	Ⅱ
GHS Pictogram:

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