Phenylglyoxal hydrate

Introduction

CAS No. :	1075-06-5	MDL No. :	MFCD00149499
Formula :	C8H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NBIBDIKAOBCFJN-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	99611
Synonyms :	Phenylglyoxal hydrate;1-Phenylethanedione hydrate	Chemical Name :	Phenylglyoxal hydrate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.96
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.69
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	6.68 mg/ml ; 0.0439 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	8.41 mg/ml ; 0.0553 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	9.02 mg/ml ; 0.0593 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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