2-(2-Bromoethyl)benzaldehyde

Introduction

CAS No. :	22901-09-3	MDL No. :	MFCD07787458
Formula :	C9H9BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PHDOYZATHWYOJK-UHFFFAOYSA-N
M.W :	213.07	Pubchem ID :	10656207
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.47
TPSA :	17.07 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) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.133 mg/ml ; 0.000622 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.245 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0206 mg/ml ; 0.0000968 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1760
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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