1-Bromoadamantane

Introduction

CAS No. :	768-90-1	MDL No. :	MFCD00074721
Formula :	C10H15Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQHPRVYDKRESCL-UHFFFAOYSA-N
M.W :	215.13	Pubchem ID :	79106
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	51.75
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	4.14
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	3.95
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	3.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0355 mg/ml ; 0.000165 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0306 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.337 mg/ml ; 0.00157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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