2,3,4,5-Tetrahydro-1,1'-biphenyl

Introduction

CAS No. :	771-98-2	MDL No. :	MFCD00001542
Formula :	C12H14	Boiling Point :	No data available
Linear Structure Formula :	C6H5CCH(C4H8)	InChI Key :	WCMSFBRREKZZFL-UHFFFAOYSA-N
M.W :	158.24	Pubchem ID :	13043
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.65
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	4.53
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	4.56
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0166 mg/ml ; 0.000105 mol/l
Class :	Soluble
Log S (Ali) :	-4.25
Solubility :	0.00886 mg/ml ; 0.000056 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.025 mg/ml ; 0.000158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.3

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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