rel-2-Fluoro-4-((1s,4r)-4-pentylcyclohexyl)-4'-((1s,4r)-4-propylcyclohexyl)-1,1'-biphenyl

Introduction

CAS No. :	106349-49-9	MDL No. :	MFCD11053473
Formula :	C32H45F	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SYCNHFWYTQQMNG-UHFFFAOYSA-N
M.W :	448.70	Pubchem ID :	3093741
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.62
Num. rotatable bonds :	9
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	144.07
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) :	-0.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.25
Log Po/w (XLOGP3) :	12.47
Log Po/w (WLOGP) :	10.84
Log Po/w (MLOGP) :	8.27
Log Po/w (SILICOS-IT) :	9.85
Consensus Log Po/w :	9.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.15
Solubility :	0.0000000315 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (Ali) :	-12.49
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.68
Solubility :	0.0000000093 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.83

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

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