(5-Bromo-2-chlorophenyl)methanol

Introduction

CAS No. :	149965-40-2	MDL No. :	MFCD02683548
Formula :	C7H6BrClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCHBQPIVMBDOQF-UHFFFAOYSA-N
M.W :	221.48	Pubchem ID :	5074766
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.28
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.251 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	1.37 mg/ml ; 0.00621 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.044 mg/ml ; 0.000199 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine