Dicyclohexylamine (S)-2-((tert-butoxycarbonyl)amino)-3-methoxypropanoate

Introduction

CAS No. :	69912-63-6	MDL No. :	MFCD09260875
Formula :	C21H40N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IHZHDSHEYMELJP-ZCMDIHMWSA-N
M.W :	400.55	Pubchem ID :	53487869
Synonyms :		Chemical Name :	Dicyclohexylamine (S)-2-((tert-butoxycarbonyl)amino)-3-methoxypropanoate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	111.12
TPSA :	96.89 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) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	3.85
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.788 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.256 mg/ml ; 0.000639 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.629 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:	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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