Diphenylsilanediol

Introduction

CAS No. :	947-42-2	MDL No. :	MFCD00002101
Formula :	C12H12O2Si	Boiling Point :	-
Linear Structure Formula :	HOSi(C6H5)2OH	InChI Key :	OLLFKUHHDPMQFR-UHFFFAOYSA-N
M.W :	216.31	Pubchem ID :	13693
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.34
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.114 mg/ml ; 0.000526 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.172 mg/ml ; 0.000796 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0288 mg/ml ; 0.000133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.72

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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