4-Oxocyclohexanecarbaldehyde

Introduction

CAS No. :	96184-81-5	MDL No. :	MFCD04972553
Formula :	C7H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SFNKUFOBKQJUEB-UHFFFAOYSA-N
M.W :	126.15	Pubchem ID :	11170973
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.05
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	-0.14
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.47
Solubility :	42.9 mg/ml ; 0.34 mol/l
Class :	Very soluble
Log S (Ali) :	-0.12
Solubility :	95.1 mg/ml ; 0.754 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	9.75 mg/ml ; 0.0773 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

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

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