Ethyl 2-(aminomethyl)isonicotinate hydrochloride

Introduction

CAS No. :	1189983-26-3	MDL No. :	MFCD09788627
Formula :	C9H13ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NFLGJKXXPOZBTC-UHFFFAOYSA-N
M.W :	216.67	Pubchem ID :	45489872
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.96
TPSA :	65.21 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	4.11 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (Ali) :	-1.72
Solubility :	4.13 mg/ml ; 0.0191 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.609 mg/ml ; 0.00281 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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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