5-Bromo-7,7-dimethyl-7H-benzo[c]fluorene

Introduction

CAS No. :	954137-48-5	MDL No. :	MFCD28975085
Formula :	C19H15Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KCHRZPPNAWBDQZ-UHFFFAOYSA-N
M.W :	323.23	Pubchem ID :	57149576
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.16
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.59
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	6.36
Log Po/w (WLOGP) :	5.91
Log Po/w (MLOGP) :	5.65
Log Po/w (SILICOS-IT) :	6.21
Consensus Log Po/w :	5.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.44
Solubility :	0.000117 mg/ml ; 0.000000361 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.15
Solubility :	0.000228 mg/ml ; 0.000000706 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.45
Solubility :	0.00000114 mg/ml ; 0.0000000035 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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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