1-Bromo-4-(trans-4-N-pentylcyclohexyl)benzene

Introduction

CAS No. :	79832-89-6	MDL No. :	MFCD00577359
Formula :	C17H25Br	Boiling Point :	No data available
Linear Structure Formula :	CH3(CH2)4C6H10C6H4Br	InChI Key :	QUWHOIKFJBTGHZ-UHFFFAOYSA-N
M.W :	309.28	Pubchem ID :	3827903
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.06
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.16
Log Po/w (XLOGP3) :	7.57
Log Po/w (WLOGP) :	6.3
Log Po/w (MLOGP) :	5.65
Log Po/w (SILICOS-IT) :	5.82
Consensus Log Po/w :	5.9

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 :	0.000111 mg/ml ; 0.00000036 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.41
Solubility :	0.0000121 mg/ml ; 0.0000000392 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.45
Solubility :	0.000111 mg/ml ; 0.000000358 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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