191-07-1 Coronene

Introduction

CAS No. :	191-07-1	MDL No. :	MFCD00004134
Formula :	C24H12	Boiling Point :	No data available
Linear Structure Formula :	C6H2C4H2C4H2C4H2C4H2C2H2	InChI Key :	VPUGDVKSAQVFFS-UHFFFAOYSA-N
M.W :	300.35	Pubchem ID :	9115
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.04
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	7.64
Log Po/w (WLOGP) :	6.92
Log Po/w (MLOGP) :	6.98
Log Po/w (SILICOS-IT) :	7.22
Consensus Log Po/w :	6.35

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.26
Solubility :	0.0000167 mg/ml ; 0.0000000555 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.48
Solubility :	0.00000996 mg/ml ; 0.0000000332 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.92
Solubility :	0.0000000364 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Warning	Class:
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P281-P301+P312+P330-P302+P352+P312-P304+P340+P312-P308+P313-P363-P405-P501	UN#:
Hazard Statements:	H302+H312+H332-H351	Packing Group:
GHS Pictogram:

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