tert-Butyl 4-hydroxy-7,8-dihydropyrido[4',3':3,4]pyrazolo[1,5-a]pyrimidine-9(10H)-carboxylate

Introduction

CAS No. :	1624262-46-9	MDL No. :	MFCD28125599
Formula :	C14H18N4O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UZEGGGMZHJWRML-UHFFFAOYSA-N
M.W :	290.32	Pubchem ID :	86280210
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.19
TPSA :	79.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	1.09 mg/ml ; 0.00374 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	1.36 mg/ml ; 0.00467 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	1.84 mg/ml ; 0.00634 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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