Dicyclohexylamine (S)-2-((tert-butoxycarbonyl)amino)-5-phenylpent-4-enoate

Introduction

CAS No. :	331730-11-1	MDL No. :	MFCD01860895
Formula :	C28H44N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFECITMZVLWAJB-LIGCKOFKSA-N
M.W :	472.66	Pubchem ID :	16211159
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.64
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	139.65
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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.23
Log Po/w (XLOGP3) :	4.29
Log Po/w (WLOGP) :	6.2
Log Po/w (MLOGP) :	3.8
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	4.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.00538 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.84
Solubility :	0.000677 mg/ml ; 0.00000143 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.261 mg/ml ; 0.000552 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.79

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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