3-Bromopropan-1-ol

Introduction

CAS No. :	627-18-9	MDL No. :	MFCD00002942
Formula :	C3H7BrO	Boiling Point :	-
Linear Structure Formula :	Br(CH2)3OH	InChI Key :	RQFUZUMFPRMVDX-UHFFFAOYSA-N
M.W :	138.99	Pubchem ID :	12308
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.57
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.99
Solubility :	14.4 mg/ml ; 0.103 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	30.3 mg/ml ; 0.218 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.34
Solubility :	6.31 mg/ml ; 0.0454 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P210-P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H302-H318	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