Ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4

Introduction

CAS No. :	503614-91-3	MDL No. :	MFCD18072444
Formula :	C27H28N4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PULNLYVCJSOXKS-UHFFFAOYSA-N
M.W :	488.54	Pubchem ID :	22240488
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	140.69
TPSA :	93.97 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.45
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.01
Solubility :	0.00475 mg/ml ; 0.00000973 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.24
Solubility :	0.00281 mg/ml ; 0.00000576 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.56
Solubility :	0.000136 mg/ml ; 0.000000278 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.81

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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