1002360-09-9 (S)-tert-Butyl 3-(((benzyloxy)carbonyl)amino)piperidine-1-carboxylate

Introduction

CAS No. :	1002360-09-9	MDL No. :	MFCD09878775
Formula :	C18H26N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DPJNXCVNNCIYKQ-HNNXBMFYSA-N
M.W :	334.41	Pubchem ID :	27281783
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.17
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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.138 mg/ml ; 0.000412 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0362 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0414 mg/ml ; 0.000124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.22

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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