2-Bromopriopionaldehydediethylacetal

Introduction

CAS No. :	3400-55-3	MDL No. :	MFCD00152299
Formula :	C7H15BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AHIUAFXWZKCJLR-UHFFFAOYSA-N
M.W :	211.10	Pubchem ID :	103001
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.8
TPSA :	18.46 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.71 mg/ml ; 0.0081 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	1.95 mg/ml ; 0.00923 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	1.09 mg/ml ; 0.00515 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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