Dicyclohexylamine (S)-2-((tert-butoxycarbonyl)amino)-3-(furan-2-yl)propanoate

Introduction

CAS No. :	331730-08-6	MDL No. :	MFCD01860894
Formula :	C24H40N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QYEOQPFAYJEDFE-FVGYRXGTSA-N
M.W :	436.59	Pubchem ID :	16211161
Synonyms :		Chemical Name :	Dicyclohexylamine (S)-2-((tert-butoxycarbonyl)amino)-3-(furan-2-yl)propanoate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.75
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	121.98
TPSA :	100.8 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.76
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	5.04
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0685 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (Ali) :	-4.52
Solubility :	0.0131 mg/ml ; 0.0000301 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.686 mg/ml ; 0.00157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H413	Packing Group:	N/A
GHS Pictogram:

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