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

Introduction

CAS No. :	327156-92-3	MDL No. :	MFCD01862280
Formula :	C25H45N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YICPGWNKDOPUOG-FVGYRXGTSA-N
M.W :	483.64	Pubchem ID :	16218570
Synonyms :		Chemical Name :	Dicyclohexylamine (S)-4-(((allyloxy)carbonyl)amino)-2-((tert-butoxycarbonyl)amino)butanoate

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	14
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	133.26
TPSA :	125.99 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.16
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	4.51
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	2.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.179 mg/ml ; 0.000369 mol/l
Class :	Soluble
Log S (Ali) :	-4.7
Solubility :	0.0097 mg/ml ; 0.0000201 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	11.0 mg/ml ; 0.0227 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.58

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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