3-Methylbiphenyl

Introduction

CAS No. :	643-93-6	MDL No. :	MFCD00008533
Formula :	C13H12	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NPDIDUXTRAITDE-UHFFFAOYSA-N
M.W :	168.23	Pubchem ID :	12564
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.84
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	4.57
Log Po/w (WLOGP) :	3.66
Log Po/w (MLOGP) :	5.06
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	3.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.00703 mg/ml ; 0.0000418 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.29
Solubility :	0.00856 mg/ml ; 0.0000509 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.000855 mg/ml ; 0.00000508 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.3

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

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