2-(Benzyloxy)-5-(tert-butyl)benzaldehyde

Introduction

CAS No. :	796047-09-1	MDL No. :	MFCD26393324
Formula :	C18H20O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJTIMZSCOMGULE-UHFFFAOYSA-N
M.W :	268.35	Pubchem ID :	54795125
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.08
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	4.52
Log Po/w (WLOGP) :	4.22
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	4.87
Consensus Log Po/w :	4.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.00919 mg/ml ; 0.0000342 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.79
Solubility :	0.00431 mg/ml ; 0.0000161 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.22
Solubility :	0.000162 mg/ml ; 0.000000604 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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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