rel-4-Fluorophenyl (1r,1's,4R,4'R)-4'-propyl-[1,1'-bi(cyclohexane)]-4-carboxylate

Introduction

CAS No. :	81701-13-5	MDL No. :	MFCD11053422
Formula :	C22H31FO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LIALNGUAWCANCX-UHFFFAOYSA-N
M.W :	346.48	Pubchem ID :	573940
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.68
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.97
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.42
Log Po/w (XLOGP3) :	7.65
Log Po/w (WLOGP) :	6.56
Log Po/w (MLOGP) :	5.53
Log Po/w (SILICOS-IT) :	5.58
Consensus Log Po/w :	5.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.59
Solubility :	0.0000892 mg/ml ; 0.000000257 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.04
Solubility :	0.00000315 mg/ml ; 0.0000000091 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.94
Solubility :	0.000401 mg/ml ; 0.00000116 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.98

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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