1-Isopropyl-4-piperidone

Introduction

CAS No. :	5355-68-0	MDL No. :	MFCD00038035
Formula :	C8H15NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CCDBCHAQIXKJCG-UHFFFAOYSA-N
M.W :	141.21	Pubchem ID :	79313
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.47
TPSA :	20.31 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	14.9 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (Ali) :	-0.52
Solubility :	42.9 mg/ml ; 0.304 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	7.24 mg/ml ; 0.0513 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

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

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