4-Methyl-4-(trichloromethyl)cyclohexa-2,5-dienone

Introduction

CAS No. :	3274-12-2	MDL No. :	MFCD00001590
Formula :	C8H7Cl3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCHALGLCCGJUAE-UHFFFAOYSA-N
M.W :	225.50	Pubchem ID :	348270
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.87
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.128 mg/ml ; 0.000569 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.107 mg/ml ; 0.000475 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.374 mg/ml ; 0.00166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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