Dicyclohexylamine (R)-2-((tert-butoxycarbonyl)amino)-3-cyclopropylpropanoate

Introduction

CAS No. :	89483-09-0	MDL No. :	MFCD02259470
Formula :	C23H42N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MQINYDUVLDJIAC-NIFFTEIASA-N
M.W :	410.59	Pubchem ID :	2756014
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
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 :	117.53
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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	4.94
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	3.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0668 mg/ml ; 0.000163 mol/l
Class :	Soluble
Log S (Ali) :	-4.68
Solubility :	0.00855 mg/ml ; 0.0000208 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.645 mg/ml ; 0.00157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.1

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

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