70785-61-4 (R)-2-(4-Hydroxy-6-methylnicotinamido)-2-(4-hydroxyphenyl)acetic acid

Introduction

CAS No. :	70785-61-4	MDL No. :	MFCD09033158
Formula :	C15H14N2O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UNZMURWBBRKTNN-CYBMUJFWSA-N
M.W :	302.28	Pubchem ID :	13294722
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	77.31
TPSA :	119.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	0.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.443 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0492 mg/ml ; 0.000163 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.195 mg/ml ; 0.000646 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

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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