Dicyclohexylamine (S)-2-(((benzyloxy)carbonyl)amino)-4-((tert-butoxycarbonyl)amino)butanoate

Introduction

CAS No. :	3350-13-8	MDL No. :	MFCD00237341
Formula :	C29H47N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CYMIEBREXUYHGN-ZOWNYOTGSA-N
M.W :	533.70	Pubchem ID :	49853427
Synonyms :

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.69
Num. rotatable bonds :	14
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	148.61
TPSA :	125.99 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.37
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	5.37
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	3.62

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0215 mg/ml ; 0.0000402 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.58
Solubility :	0.0014 mg/ml ; 0.00000263 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.11 mg/ml ; 0.000207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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