5-Benzyloxy-2-bromo-4-methoxybenzaldehyde

Introduction

CAS No. :	6451-86-1	MDL No. :	MFCD00666893
Formula :	C15H13BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RUBXMEDWBCBLEZ-UHFFFAOYSA-N
M.W :	321.17	Pubchem ID :	10903319
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.0
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	4.26
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0212 mg/ml ; 0.0000661 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.94
Solubility :	0.0369 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.97
Solubility :	0.000347 mg/ml ; 0.00000108 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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