3,4-Dimethylcyclopent-2-enone

Introduction

CAS No. :	30434-64-1	MDL No. :	MFCD09701445
Formula :	C7H10O	Boiling Point :	-
Linear Structure Formula :	C5H4(O)(CH3)2	InChI Key :	XSOSLVVAKBKYRV-UHFFFAOYSA-N
M.W :	110.15	Pubchem ID :	121710
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.38
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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	10.7 mg/ml ; 0.0967 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	21.0 mg/ml ; 0.191 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	4.5 mg/ml ; 0.0408 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H315-H319-H225	Packing Group:	Ⅱ
GHS Pictogram:

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