rel-2,3',4',5'-Tetrafluoro-4-((1s,4r)-4-propylcyclohexyl)-1,1'-biphenyl

Introduction

CAS No. :	173837-35-9	MDL No. :	MFCD22380673
Formula :	C21H22F4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AYFPNRLYKGMWJN-UHFFFAOYSA-N
M.W :	350.39	Pubchem ID :	12010666
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.02
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.28
Log Po/w (XLOGP3) :	7.82
Log Po/w (WLOGP) :	8.66
Log Po/w (MLOGP) :	7.19
Log Po/w (SILICOS-IT) :	7.69
Consensus Log Po/w :	7.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.03
Solubility :	0.0000327 mg/ml ; 0.0000000933 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.67
Solubility :	0.00000756 mg/ml ; 0.0000000216 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.39
Solubility :	0.00000141 mg/ml ; 0.000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.56

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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