N-(2,6-Dichloropyridin-4-yl)-2-(4-isopropyl-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl)hydrazine-1-

Introduction

CAS No. :	383150-41-2	MDL No. :	MFCD09878275
Formula :	C17H19Cl2N7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNSLRQNDXRSASX-UHFFFAOYSA-N
M.W :	408.29	Pubchem ID :	10223146
Synonyms :		Chemical Name :	N-(2,6-Dichloropyridin-4-yl)-2-(4-isopropyl-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl)hydrazine-1-carboxamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	107.67
TPSA :	96.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	4.43
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	3.31
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	3.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.18
Solubility :	0.00271 mg/ml ; 0.00000665 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.18
Solubility :	0.00027 mg/ml ; 0.00000066 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.71
Solubility :	0.0000803 mg/ml ; 0.000000197 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.21

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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