4-Methyl-3-((1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)-N-(3-(trifluoromethyl

Introduction

CAS No. :	940310-85-0	MDL No. :	MFCD20272929
Formula :	C26H20F3N7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZCCPLJOKGAACRT-UHFFFAOYSA-N
M.W :	503.48	Pubchem ID :	16747388
Synonyms :	BHG712	Chemical Name :	4-Methyl-3-((1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)-N-(3-(trifluoromethyl)phenyl)benzamide

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.12
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	133.54
TPSA :	97.62 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.41
Log Po/w (XLOGP3) :	4.74
Log Po/w (WLOGP) :	6.71
Log Po/w (MLOGP) :	3.47
Log Po/w (SILICOS-IT) :	4.29
Consensus Log Po/w :	4.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.03
Solubility :	0.000474 mg/ml ; 0.000000942 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.52
Solubility :	0.000152 mg/ml ; 0.000000302 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.05
Solubility :	0.0000000449 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.58

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

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