Methyl 4-(6-(4-((methoxycarbonyl)amino)phenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperid

Introduction

CAS No. :	1062169-56-5	MDL No. :	MFCD18074514
Formula :	C24H29N7O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IMXHGCRIEAKIBU-UHFFFAOYSA-N
M.W :	495.53	Pubchem ID :	44219749
Synonyms :		Chemical Name :	Methyl 4-(6-(4-((methoxycarbonyl)amino)phenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.46
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	138.75
TPSA :	123.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.13
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0667 mg/ml ; 0.000135 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.0399 mg/ml ; 0.0000805 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.0134 mg/ml ; 0.000027 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.72

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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