(trans,trans)-4-(4-Ethoxy-2,3-difluorophenyl)-4'-propyl-1,1'-bi(cyclohexane)

Introduction

CAS No. :	123560-48-5	MDL No. :	MFCD18433524
Formula :	C23H34F2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CFJCNWQXOICKIF-UHFFFAOYSA-N
M.W :	364.51	Pubchem ID :	11417199
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.74
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.69
TPSA :	9.23 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) :	-2.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.89
Log Po/w (XLOGP3) :	8.79
Log Po/w (WLOGP) :	8.08
Log Po/w (MLOGP) :	6.33
Log Po/w (SILICOS-IT) :	6.99
Consensus Log Po/w :	7.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.41
Solubility :	0.0000141 mg/ml ; 0.0000000387 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.87
Solubility :	0.000000496 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.05
Solubility :	0.0000327 mg/ml ; 0.0000000897 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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