3,4,5-Trifluoro-4'-[(trans,trans)-4'-pentyl[1,1'-bicyclohexyl]-4-yl]-1,1'-biphenyl

Introduction

CAS No. :	137529-43-2	MDL No. :	MFCD11053475
Formula :	C29H37F3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SFGFJCGJXSZYHW-UHFFFAOYSA-N
M.W :	442.60	Pubchem ID :	20596680
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.59
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	129.4
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.57
Log Po/w (XLOGP3) :	11.26
Log Po/w (WLOGP) :	10.69
Log Po/w (MLOGP) :	8.43
Log Po/w (SILICOS-IT) :	9.35
Consensus Log Po/w :	9.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.49
Solubility :	0.000000142 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.24
Solubility :	0.0000000026 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.05
Solubility :	0.0000000393 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.53

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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