2-Oxo-2-phenylacetaldehyde

Introduction

CAS No. :	1074-12-0	MDL No. :	MFCD00006959
Formula :	C8H6O2	Boiling Point :	-
Linear Structure Formula :	O(C6H5)CCHO	InChI Key :	OJUGVDODNPJEEC-UHFFFAOYSA-N
M.W :	134.13	Pubchem ID :	14090
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.84
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.2 mg/ml ; 0.00895 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	1.28 mg/ml ; 0.00951 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	0.735 mg/ml ; 0.00548 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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