Methyl 5-(chloromethyl)nicotinate hydrochloride

Introduction

CAS No. :	179072-14-1	MDL No. :	MFCD26383586
Formula :	C8H9Cl2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTQKJVLJTRNZLE-UHFFFAOYSA-N
M.W :	222.07	Pubchem ID :	71627090
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.24
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.624 mg/ml ; 0.00281 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	1.03 mg/ml ; 0.00462 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.167 mg/ml ; 0.000753 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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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