N-(2-(2-Methoxy-6H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl)furan-2-carboxamide

Introduction

CAS No. :	874484-20-5	MDL No. :	MFCD28160701
Formula :	C21H18N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJIUMLVQBQKCJA-UHFFFAOYSA-N
M.W :	374.39	Pubchem ID :	46861897
Synonyms :	NMDPEF	Chemical Name :	N-(2-(2-Methoxy-6H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl)furan-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.32
TPSA :	82.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0717 mg/ml ; 0.000192 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0894 mg/ml ; 0.000239 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.11
Solubility :	0.0000288 mg/ml ; 0.0000000769 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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