tert-Butyl ((1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl)carbamate oxalate

Introduction

CAS No. :	1210348-34-7	MDL No. :	MFCD28501698
Formula :	C16H29N3O7	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IERZZGXDUZIMSC-PBDVDRNWSA-N
M.W :	375.42	Pubchem ID :	46913548
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	92.89
TPSA :	159.26 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	-2.1
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	-0.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	156.0 mg/ml ; 0.414 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	72.1 mg/ml ; 0.192 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	11.8 mg/ml ; 0.0314 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.03

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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