4-Ethoxy-2,3-difluoro-4'-(trans-4-propylcyclohexyl)-1,1'-biphenyl

Introduction

CAS No. :	189750-98-9	MDL No. :	MFCD23115471
Formula :	C23H28F2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IBFAIOMGVHPWRQ-UHFFFAOYSA-N
M.W :	358.46	Pubchem ID :	18681376
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.4
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.6
Log Po/w (XLOGP3) :	7.96
Log Po/w (WLOGP) :	7.94
Log Po/w (MLOGP) :	6.07
Log Po/w (SILICOS-IT) :	7.3
Consensus Log Po/w :	6.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.02
Solubility :	0.000034 mg/ml ; 0.0000000949 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.01
Solubility :	0.00000354 mg/ml ; 0.0000000099 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.36
Solubility :	0.00000156 mg/ml ; 0.0000000044 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.58

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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