2,3-Dibromo-1-propanol

Introduction

CAS No. :	96-13-9	MDL No. :	MFCD00004699
Formula :	C3H6Br2O	Boiling Point :	-
Linear Structure Formula :	BrCH2CH(Br)CH2OH	InChI Key :	QWVCIORZLNBIIC-UHFFFAOYSA-N
M.W :	217.89	Pubchem ID :	7281
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
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 :	33.44
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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	3.69 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	15.5 mg/ml ; 0.071 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	2.91 mg/ml ; 0.0133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P273-P270-P202-P201-P271-P264-P280-P308+P313-P361+P364-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338+P310-P405-P501	UN#:	2810
Hazard Statements:	H311-H302+H332-H318-H361-H351-H412	Packing Group:	Ⅲ
GHS Pictogram:

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