3,4,5-Trifluoro-4'-((trans,trans)-4'-propyl-[1,1'-bi(cyclohexan)]-4-yl)-1,1'-biphenyl

Introduction

CAS No. :	137529-41-0	MDL No. :	MFCD13188632
Formula :	C27H33F3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LQRASBADJFXRBP-UHFFFAOYSA-N
M.W :	414.55	Pubchem ID :	22373586
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.56
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	119.79
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) :	-1.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.05
Log Po/w (XLOGP3) :	10.17
Log Po/w (WLOGP) :	9.91
Log Po/w (MLOGP) :	8.05
Log Po/w (SILICOS-IT) :	8.55
Consensus Log Po/w :	8.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.78
Solubility :	0.000000683 mg/ml ; 0.0000000016 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.1
Solubility :	0.0000000326 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.27
Solubility :	0.000000223 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.3

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

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