4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-3,5-difluoro-4'-propyl-1,1'-biphenyl

Introduction

CAS No. :	303186-20-1	MDL No. :	MFCD18451990
Formula :	C22H15F7O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YJUHXJQZJUQYJJ-UHFFFAOYSA-N
M.W :	428.34	Pubchem ID :	20654145
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.18
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.21
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) :	-3.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.44
Log Po/w (XLOGP3) :	7.59
Log Po/w (WLOGP) :	9.96
Log Po/w (MLOGP) :	7.61
Log Po/w (SILICOS-IT) :	8.62
Consensus Log Po/w :	7.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.33
Solubility :	0.0000202 mg/ml ; 0.0000000473 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.62
Solubility :	0.0000102 mg/ml ; 0.0000000239 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.27
Solubility :	0.0000000231 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.99

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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