1,2,3,4,5-Pentamethylcyclopenta-1,3-diene

Introduction

CAS No. :	4045-44-7	MDL No. :	MFCD00001354
Formula :	C10H16	Boiling Point :	No data available
Linear Structure Formula :	(C5H)(CH3)5	InChI Key :	WQIQNKQYEUMPBM-UHFFFAOYSA-N
M.W :	136.23	Pubchem ID :	77667
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.12
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	1.87 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	4.39 mg/ml ; 0.0322 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.178 mg/ml ; 0.00131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.27

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	3295
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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