1,7,7-Trimethyl-3-(4-methylbenzylidene)bicyclo[2.2.1]heptan-2-one

Introduction

CAS No. :	36861-47-9	MDL No. :	MFCD00209662
Formula :	C18H22O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	254.37	Pubchem ID :	-
Synonyms :	4-MBC;Enzacamene;Uvinul MBC 95;Parsol 500;Neo Heliopan MBC;Eusolex 6300	Chemical Name :	1,7,7-Trimethyl-3-(4-methylbenzylidene)bicyclo[2.2.1]heptan-2-one

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.21
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	4.51
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	4.02
Log Po/w (SILICOS-IT) :	5.14
Consensus Log Po/w :	4.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.43
Solubility :	0.00954 mg/ml ; 0.0000375 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.59
Solubility :	0.00654 mg/ml ; 0.0000257 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.55
Solubility :	0.000709 mg/ml ; 0.00000279 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.28

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P273-P308+P313	UN#:	3077
Hazard Statements:	H360-H410	Packing Group:	Ⅲ
GHS Pictogram:

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