4-Heptylcyclohexanone

Introduction

CAS No. :	16618-75-0	MDL No. :	MFCD25978211
Formula :	C13H24O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QWHCPRHASHNSDA-UHFFFAOYSA-N
M.W :	196.33	Pubchem ID :	13130450
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.69
TPSA :	17.07 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) :	-4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	4.44
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.0683 mg/ml ; 0.000348 mol/l
Class :	Soluble
Log S (Ali) :	-4.52
Solubility :	0.00597 mg/ml ; 0.0000304 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0185 mg/ml ; 0.0000944 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.01

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

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