473927-64-9|Ethyl 6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]py

Introduction

CAS No. :	473927-64-9	MDL No. :	MFCD19442850
Formula :	C22H20IN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOONVRNBSUAOKN-UHFFFAOYSA-N
M.W :	517.32	Pubchem ID :	22240493
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.23
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	123.76
TPSA :	73.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.7
Log Po/w (XLOGP3) :	4.45
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	3.86
Consensus Log Po/w :	3.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.87
Solubility :	0.000691 mg/ml ; 0.00000134 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.72
Solubility :	0.000995 mg/ml ; 0.00000192 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.86
Solubility :	0.0000714 mg/ml ; 0.000000138 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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