4-(Trifluoromethyl)-1,1'-biphenyl

Introduction

CAS No. :	398-36-7	MDL No. :	MFCD03412287
Formula :	C13H9F3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OUMKBAHMPRLISR-UHFFFAOYSA-N
M.W :	222.21	Pubchem ID :	9877863
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.88
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	5.15
Log Po/w (WLOGP) :	5.52
Log Po/w (MLOGP) :	4.81
Log Po/w (SILICOS-IT) :	4.51
Consensus Log Po/w :	4.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.00289 mg/ml ; 0.000013 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.9
Solubility :	0.00283 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.81
Solubility :	0.000346 mg/ml ; 0.00000156 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.62

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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