Dicyclohexylamine (S)-2-((tert-butoxycarbonyl)amino)-4-methoxy-4-oxobutanoate

Introduction

CAS No. :	135941-84-3	MDL No. :	MFCD00270494
Formula :	C22H40N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VAZLUTJIPMHAQN-ZCMDIHMWSA-N
M.W :	428.56	Pubchem ID :	53229907
Synonyms :		Chemical Name :	Dicyclohexylamine (S)-2-((tert-butoxycarbonyl)amino)-4-methoxy-4-oxobutanoate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	116.13
TPSA :	113.96 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	3.77
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.688 mg/ml ; 0.0016 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.129 mg/ml ; 0.000301 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.673 mg/ml ; 0.00157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.28

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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