1-Cyclopropylpiperidin-4-one

Introduction

CAS No. :	62813-01-8	MDL No. :	MFCD07374375
Formula :	C8H13NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DTUJRJIWGWTNFQ-UHFFFAOYSA-N
M.W :	139.19	Pubchem ID :	16227629
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 :	43.35
TPSA :	20.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	0.27
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	21.7 mg/ml ; 0.156 mol/l
Class :	Very soluble
Log S (Ali) :	-0.26
Solubility :	76.9 mg/ml ; 0.552 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	12.0 mg/ml ; 0.0863 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.09

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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