(3R,4S)-rel-tert-Butyl 3,4-diaminopyrrolidine-1-carboxylate

Introduction

CAS No. :	945217-60-7	MDL No. :	MFCD16876005
Formula :	C9H19N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MOFRNGKMXMQTQR-KNVOCYPGSA-N
M.W :	201.27	Pubchem ID :	20677776
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.2
TPSA :	81.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	-0.86
Log Po/w (WLOGP) :	-0.49
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	-1.06
Consensus Log Po/w :	-0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.35
Solubility :	90.3 mg/ml ; 0.449 mol/l
Class :	Very soluble
Log S (Ali) :	-0.37
Solubility :	85.5 mg/ml ; 0.425 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.05
Solubility :	179.0 mg/ml ; 0.887 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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