Methyl 4-(1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl)benzoate

Introduction

CAS No. :	153559-48-9	MDL No. :	MFCD16620614
Formula :	C25H30O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VSMOGQLTPWIBNI-UHFFFAOYSA-N
M.W :	362.50	Pubchem ID :	10384066
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	113.69
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.45
Log Po/w (XLOGP3) :	7.93
Log Po/w (WLOGP) :	6.19
Log Po/w (MLOGP) :	5.47
Log Po/w (SILICOS-IT) :	7.17
Consensus Log Po/w :	6.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.15
Solubility :	0.0000258 mg/ml ; 0.0000000711 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.33
Solubility :	0.00000169 mg/ml ; 0.0000000046 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.41
Solubility :	0.00000141 mg/ml ; 0.0000000039 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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