1-(((tert-Butyldiphenylsilyl)oxy)methyl)cyclopropanol

Introduction

CAS No. :	441784-82-3	MDL No. :	MFCD09909833
Formula :	C20H26O2Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FYCFHPVTNLZNLO-UHFFFAOYSA-N
M.W :	326.51	Pubchem ID :	52987805
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.65
TPSA :	29.46 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) :	3.37
Log Po/w (XLOGP3) :	5.14
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	3.47
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	3.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.09
Solubility :	0.00264 mg/ml ; 0.00000808 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.5
Solubility :	0.00102 mg/ml ; 0.00000314 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.59
Solubility :	0.0000835 mg/ml ; 0.000000256 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.21

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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