1-Bromo-3,5-dimethyladamantane

Introduction

CAS No. :	941-37-7	MDL No. :	MFCD00077197
Formula :	C12H19Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUCXLVDIVQWYJR-UHFFFAOYSA-N
M.W :	243.18	Pubchem ID :	98317
Synonyms :		Chemical Name :	1-Bromo-3,5-dimethyladamantane

Physicochemical Properties

Num. heavy atoms :	13
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 :	60.84
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) :	-4.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	4.98
Log Po/w (WLOGP) :	4.13
Log Po/w (MLOGP) :	4.5
Log Po/w (SILICOS-IT) :	4.16
Consensus Log Po/w :	4.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.00796 mg/ml ; 0.0000327 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.72
Solubility :	0.00465 mg/ml ; 0.0000191 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0234 mg/ml ; 0.0000962 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.66

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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