1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl

Introduction

CAS No. :	1346704-33-3	MDL No. :	MFCD25563250
Formula :	C31H39N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ULNXAWLQFZMIHX-UHFFFAOYSA-N
M.W :	541.69	Pubchem ID :	71268957
Synonyms :		Chemical Name :	1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.42
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	167.75
TPSA :	99.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.05
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	5.05
Consensus Log Po/w :	3.84

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.5
Solubility :	0.00171 mg/ml ; 0.00000316 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.76
Solubility :	0.000934 mg/ml ; 0.00000172 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.04
Solubility :	0.000000499 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.23

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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