2-Methylcyclopentan-1-one

Introduction

CAS No. :	1120-72-5	MDL No. :	MFCD00001414
Formula :	C6H10O	Boiling Point :	-
Linear Structure Formula :	(CH2)3C(O)CHCH3	InChI Key :	ZIXLDMFVRPABBX-UHFFFAOYSA-N
M.W :	98.14	Pubchem ID :	14265
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.04
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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	8.56 mg/ml ; 0.0872 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	11.9 mg/ml ; 0.121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	5.77 mg/ml ; 0.0587 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1224
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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