(S)-2-((Trityloxy)methyl)oxirane

Introduction

CAS No. :	129940-50-7	MDL No. :	MFCD00273373
Formula :	C22H20O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFSXUCMYFWZRAF-NRFANRHFSA-N
M.W :	316.39	Pubchem ID :	7168113
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.18
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.74
TPSA :	21.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.41
Log Po/w (XLOGP3) :	4.44
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	3.68
Log Po/w (SILICOS-IT) :	5.37
Consensus Log Po/w :	4.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.76
Solubility :	0.00553 mg/ml ; 0.0000175 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.62
Solubility :	0.00767 mg/ml ; 0.0000242 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.67
Solubility :	0.00000683 mg/ml ; 0.0000000216 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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