4-(4-(3-Hydroxyphenyl)-6-oxo-3-(p-tolyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl)benzoic acid

Introduction

CAS No. :	834903-43-4	MDL No. :	MFCD06196075
Formula :	C25H19N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VGUQVYZXABOXCX-UHFFFAOYSA-N
M.W :	425.44	Pubchem ID :	16020046
Synonyms :	C390-0219	Chemical Name :	4-(4-(3-Hydroxyphenyl)-6-oxo-3-(p-tolyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	122.55
TPSA :	106.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	3.83
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	3.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.28
Solubility :	0.00221 mg/ml ; 0.00000519 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.97
Solubility :	0.000456 mg/ml ; 0.00000107 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.42
Solubility :	0.0000163 mg/ml ; 0.0000000383 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.7

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

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