122536-75-8 (R)-1-Cbz-3-Boc-Aminopyrrolidine

Introduction

CAS No. :	122536-75-8	MDL No. :	MFCD08704349
Formula :	C17H24N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VCCUTXNUDLVCTI-CQSZACIVSA-N
M.W :	320.38	Pubchem ID :	14555480
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.36
TPSA :	67.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.39
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.267 mg/ml ; 0.000834 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0821 mg/ml ; 0.000256 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0741 mg/ml ; 0.000231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

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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