Ethyl (2-amino-6-((4-fluorobenzyl)amino)pyridin-3-yl)carbamate maleate

Introduction

CAS No. :	75507-68-5	MDL No. :	MFCD00941415
Formula :	C19H21FN4O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DPYIXBFZUMCMJM-BTJKTKAUSA-N
M.W :	420.39	Pubchem ID :	6435335
Synonyms :	Flupirtine (maleate)	Chemical Name :	Ethyl (2-amino-6-((4-fluorobenzyl)amino)pyridin-3-yl)carbamate maleate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.16
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	107.4
TPSA :	163.87 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	2.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.184 mg/ml ; 0.000439 mol/l
Class :	Soluble
Log S (Ali) :	-4.98
Solubility :	0.00435 mg/ml ; 0.0000104 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.44
Solubility :	0.00153 mg/ml ; 0.00000364 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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