Methyl 5-(hydroxymethyl)nicotinate

Introduction

CAS No. :	129747-52-0	MDL No. :	MFCD11848097
Formula :	C8H9NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UXSXEOUOALNTGR-UHFFFAOYSA-N
M.W :	167.16	Pubchem ID :	15279859
Synonyms :		Chemical Name :	Methyl 5-(hydroxymethyl)nicotinate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.64
TPSA :	59.42 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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	-0.18
Log Po/w (WLOGP) :	0.21
Log Po/w (MLOGP) :	-0.19
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	19.4 mg/ml ; 0.116 mol/l
Class :	Very soluble
Log S (Ali) :	-0.61
Solubility :	40.8 mg/ml ; 0.244 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	1.99 mg/ml ; 0.0119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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