Perylene

Introduction

CAS No. :	198-55-0	MDL No. :	MFCD00004142
Formula :	C20H12	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSHWQDPOILHKBI-UHFFFAOYSA-N
M.W :	252.31	Pubchem ID :	9142
Synonyms :	Peri-dinaphthalene (purified by sublimation)
UV :	410, 436 nm (in THF)
FL :	471 nm (in THF)	Materials Type :	Dopant

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.65
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) :	-3.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	6.25
Log Po/w (WLOGP) :	5.74
Log Po/w (MLOGP) :	6.32
Log Po/w (SILICOS-IT) :	5.8
Consensus Log Po/w :	5.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.08
Solubility :	0.000209 mg/ml ; 0.000000828 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.04
Solubility :	0.000232 mg/ml ; 0.000000919 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.26
Solubility :	0.00000138 mg/ml ; 0.0000000055 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P281-P305+P351+P338	UN#:	2811
Hazard Statements:	H315-H319-H335-H336-H350-H373	Packing Group:	Ⅲ
GHS Pictogram:

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