2-Bromo-5-hydroxy-4-methoxybenzaldehyde

Introduction

CAS No. :	2973-59-3	MDL No. :	MFCD00195552
Formula :	C8H7BrO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AHYSXUDLJOFNAB-UHFFFAOYSA-N
M.W :	231.04	Pubchem ID :	616068
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.04
TPSA :	46.53 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.615 mg/ml ; 0.00266 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.21 mg/ml ; 0.00522 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.403 mg/ml ; 0.00175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P362+P364-P391-P501	UN#:	3077
Hazard Statements:	H302-H317-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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