1-Methyl-4-[(trans,trans)-4'-propyl[1,1'-bicyclohexyl]-4-yl]benzene

Introduction

CAS No. :	84656-75-7	MDL No. :	MFCD13182311
Formula :	C22H34	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDESCXGEQILYTQ-UHFFFAOYSA-N
M.W :	298.51	Pubchem ID :	576378
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.73
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.44
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.51
Log Po/w (XLOGP3) :	8.61
Log Po/w (WLOGP) :	6.88
Log Po/w (MLOGP) :	7.08
Log Po/w (SILICOS-IT) :	6.25
Consensus Log Po/w :	6.66

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.05
Solubility :	0.0000264 mg/ml ; 0.0000000885 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.49
Solubility :	0.000000975 mg/ml ; 0.0000000033 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.38
Solubility :	0.000124 mg/ml ; 0.000000415 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.32

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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