N-(5-Cyano-4-((2-methoxyethyl)amino)pyridin-2-yl)-7-formyl-6-((4-methyl-2-oxopiperazin-1-yl)methyl)-

Introduction

CAS No. :	1708971-55-4	MDL No. :	MFCD31381923
Formula :	C25H30N8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BHKDKKZMPODMIQ-UHFFFAOYSA-N
M.W :	506.56	Pubchem ID :	118036971
Synonyms :	FGF-401	Chemical Name :	FGF401

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.44
Num. rotatable bonds :	10
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	147.06
TPSA :	143.79 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 :	Yes
Log Kp (skin permeation) :	-8.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	-0.2
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	0.61

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.559 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.302 mg/ml ; 0.000596 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.64
Solubility :	0.00117 mg/ml ; 0.0000023 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.98

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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