(S)-Methyl 1-tritylaziridine-2-carboxylate

Introduction

CAS No. :	75154-68-6	MDL No. :	MFCD01863736
Formula :	C23H21NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGSITPKXYQEFIR-XEGCMXMBSA-N
M.W :	343.42	Pubchem ID :	11142453
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.47
TPSA :	29.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
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) :	3.56
Log Po/w (XLOGP3) :	4.67
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	4.25
Consensus Log Po/w :	3.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.03
Solubility :	0.00322 mg/ml ; 0.00000938 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.01
Solubility :	0.00333 mg/ml ; 0.00000971 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.18
Solubility :	0.0000228 mg/ml ; 0.0000000665 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

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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