1522-92-5 3-Bromo-2,2-bis(bromomethyl)propanol

Introduction

CAS No. :	1522-92-5	MDL No. :	MFCD00021982
Formula :	C5H9Br3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QEJPOEGPNIVDMK-UHFFFAOYSA-N
M.W :	324.84	Pubchem ID :	15206
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.66
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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.222 mg/ml ; 0.000684 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.874 mg/ml ; 0.00269 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.102 mg/ml ; 0.000313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:	N/A
GHS Pictogram:

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