Dicyclohexylamine (S)-2-((tert-butoxycarbonyl)amino)pentanoate

Introduction

CAS No. :	67861-96-5	MDL No. :	MFCD00058080
Formula :	C22H42N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IGQWOPTVKBMZNB-ZLTKDMPESA-N
M.W :	398.58	Pubchem ID :	53229902
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	114.84
TPSA :	87.66 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.79
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	5.01
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	3.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.106 mg/ml ; 0.000266 mol/l
Class :	Soluble
Log S (Ali) :	-4.45
Solubility :	0.014 mg/ml ; 0.0000352 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.626 mg/ml ; 0.00157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.01

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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