1,3-Dibromoadamantane

Introduction

CAS No. :	876-53-9	MDL No. :	MFCD00077218
Formula :	C10H14Br2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLWZKLMEOVIWRK-UHFFFAOYSA-N
M.W :	294.03	Pubchem ID :	265790
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.66
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	4.36
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	3.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0307 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.125 mg/ml ; 0.000427 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0405 mg/ml ; 0.000138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.39

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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