4-tert-Butylphenyl glycidyl ether

Introduction

CAS No. :	3101-60-8	MDL No. :	MFCD00005136
Formula :	C13H18O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HHRACYLRBOUBKM-UHFFFAOYSA-N
M.W :	206.28	Pubchem ID :	18360
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.79
TPSA :	21.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.129 mg/ml ; 0.000624 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0838 mg/ml ; 0.000406 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0313 mg/ml ; 0.000152 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P308+P313-P405-P501	UN#:	2810
Hazard Statements:	H315-H319-H340	Packing Group:	Ⅲ
GHS Pictogram:

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