Diindeno[1,2,3-cd:1',2',3'-lm]perylene

Introduction

CAS No. :	188-94-3	MDL No. :	MFCD00003812
Formula :	C32H16	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BKMIWBZIQAAZBD-UHFFFAOYSA-N
M.W :	400.47	Pubchem ID :	96712
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	32
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	136.51
TPSA :	0.0 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) :	-2.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.91
Log Po/w (XLOGP3) :	8.41
Log Po/w (WLOGP) :	9.03
Log Po/w (MLOGP) :	8.36
Log Po/w (SILICOS-IT) :	9.2
Consensus Log Po/w :	7.78

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-8.36
Solubility :	0.00000174 mg/ml ; 0.0000000044 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.28
Solubility :	0.00000211 mg/ml ; 0.0000000053 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-13.2
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.84

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

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