2450-27-3|4-(Benzyloxy)-3-methoxy-2-nitrobenzaldehyde

Introduction

CAS No. :	2450-27-3	MDL No. :	MFCD22055797
Formula :	C15H13NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GWLAEBPGTQVKBA-UHFFFAOYSA-N
M.W :	287.27	Pubchem ID :	561817
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.12
TPSA :	81.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.138 mg/ml ; 0.000481 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0281 mg/ml ; 0.0000978 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.51
Solubility :	0.00886 mg/ml ; 0.0000308 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.65

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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