2744-50-5 Diisobutyl perylene-3,9-dicarboxylate

Introduction

CAS No. :	2744-50-5	MDL No. :	MFCD00191681
Formula :	C30H28O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YLNJGHNUXCVDIX-UHFFFAOYSA-N
M.W :	452.54	Pubchem ID :	75973
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.27
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	139.05
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.67
Log Po/w (XLOGP3) :	8.12
Log Po/w (WLOGP) :	7.36
Log Po/w (MLOGP) :	5.77
Log Po/w (SILICOS-IT) :	7.75
Consensus Log Po/w :	6.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.67
Solubility :	0.00000971 mg/ml ; 0.0000000214 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.08
Solubility :	0.000000375 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.96
Solubility :	0.0000000491 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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