76271-74-4 2-((tert-Butyldiphenylsilyl)oxy)acetic acid

Introduction

CAS No. :	76271-74-4	MDL No. :	MFCD20039760
Formula :	C18H22O3Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AHVZUDBOTZUEOO-UHFFFAOYSA-N
M.W :	314.45	Pubchem ID :	11141564
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.72
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	5.04
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	3.25
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	3.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.97
Solubility :	0.00335 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.76
Solubility :	0.000549 mg/ml ; 0.00000174 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.73
Solubility :	0.000587 mg/ml ; 0.00000187 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.88

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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