tert-Butyl (4-(p-tolyl)pyrrolidin-3-yl)carbamate hydrochloride

Introduction

CAS No. :	2367002-73-9	MDL No. :	MFCD32111679
Formula :	C16H25ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HNIIMZDWRZXIPK-UHFFFAOYSA-N
M.W :	312.83	Pubchem ID :	139035716
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.91
TPSA :	50.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0612 mg/ml ; 0.000196 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0327 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.0115 mg/ml ; 0.0000368 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.23

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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