Pyridin-2-ylmethyl 2-(4-isobutylphenyl)propanoate

Introduction

CAS No. :	64622-45-3	MDL No. :	MFCD00866018
Formula :	C19H23NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACEWLPOYLGNNHV-UHFFFAOYSA-N
M.W :	297.39	Pubchem ID :	3673
Synonyms :	U75630	Chemical Name :	Pyridin-2-ylmethyl 2-(4-isobutylphenyl)propanoate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.37
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.78
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	4.33
Log Po/w (WLOGP) :	3.98
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	4.79
Consensus Log Po/w :	3.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.0132 mg/ml ; 0.0000443 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.87
Solubility :	0.00404 mg/ml ; 0.0000136 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.29
Solubility :	0.000153 mg/ml ; 0.000000514 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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