56752-35-3 3,9-Dibromoperylene

Introduction

CAS No. :	56752-35-3	MDL No. :	MFCD16658916
Formula :	C20H10Br2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IPLAQSRFBRURHW-UHFFFAOYSA-N
M.W :	410.10	Pubchem ID :	11825735
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
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 :	103.05
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) :	-3.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	7.13
Log Po/w (WLOGP) :	7.26
Log Po/w (MLOGP) :	6.6
Log Po/w (SILICOS-IT) :	7.09
Consensus Log Po/w :	6.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.55
Solubility :	0.0000116 mg/ml ; 0.0000000284 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.95
Solubility :	0.000046 mg/ml ; 0.000000112 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.88
Solubility :	0.0000000547 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.73

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

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