Boc-trans-4-Tosyloxy-L-proline methyl ester

Introduction

CAS No. :	88043-21-4	MDL No. :	MFCD02179383
Formula :	C18H25NO7S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UKVKNGDXVREPDE-HIFRSBDPSA-N
M.W :	399.46	Pubchem ID :	13425772
Synonyms :		Chemical Name :	Boc-trans-4-Tosyloxy-L-proline methyl ester

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.35
TPSA :	107.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.45
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.101 mg/ml ; 0.000253 mol/l
Class :	Soluble
Log S (Ali) :	-4.52
Solubility :	0.0121 mg/ml ; 0.0000303 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.186 mg/ml ; 0.000465 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.25

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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