6,12-Dibromochrysene

Introduction

CAS No. :	131222-99-6	MDL No. :	MFCD00092281
Formula :	C18H10Br2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RULVBMDEPWAFIN-UHFFFAOYSA-N
M.W :	386.08	Pubchem ID :	3286225
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.36
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.43
Log Po/w (XLOGP3) :	7.05
Log Po/w (WLOGP) :	6.67
Log Po/w (MLOGP) :	6.27
Log Po/w (SILICOS-IT) :	6.37
Consensus Log Po/w :	5.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.34
Solubility :	0.0000176 mg/ml ; 0.0000000456 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.87
Solubility :	0.0000524 mg/ml ; 0.000000136 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.06
Solubility :	0.000000335 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.66

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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