275386-60-2 (4-((Trimethylsilyl)ethynyl)phenyl)methanol

Introduction

CAS No. :	275386-60-2	MDL No. :	MFCD08457640
Formula :	C12H16OSi	Boiling Point :	-
Linear Structure Formula :	(CH3)3SiCCC6H4CH2OH	InChI Key :	WBNXRSFSSANBSA-UHFFFAOYSA-N
M.W :	204.34	Pubchem ID :	11241165
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.79
TPSA :	20.23 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) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	2.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.0827 mg/ml ; 0.000405 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.0961 mg/ml ; 0.00047 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0536 mg/ml ; 0.000262 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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