80635-92-3 4-Methyl-2-(p-tolyl)pyridine

Introduction

CAS No. :	80635-92-3	MDL No. :	MFCD09031945
Formula :	C13H13N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZOIHWNNIRAGRNZ-UHFFFAOYSA-N
M.W :	183.25	Pubchem ID :	11644036
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.15
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.61
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0476 mg/ml ; 0.00026 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.12 mg/ml ; 0.000655 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.32
Solubility :	0.000885 mg/ml ; 0.00000483 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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