4-(tert-Butyl)benzaldehyde

Introduction

CAS No. :	939-97-9	MDL No. :	MFCD00035742
Formula :	C11H14O	Boiling Point :	No data available
Linear Structure Formula :	C6H4(COH)(C(CH3)3)	InChI Key :	OTXINXDGSUFPNU-UHFFFAOYSA-N
M.W :	162.23	Pubchem ID :	70324
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.1
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	2.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.217 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.226 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0463 mg/ml ; 0.000285 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P261-P264-P270-P272-P273-P280-P301+P310+P330-P302+P352-P308+P313-P333+P313-P391-P405-P501	UN#:	3082
Hazard Statements:	H360-H302-H317-H410	Packing Group:	Ⅲ
GHS Pictogram:

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