(S)-2-Amino-6-(((3-(3-methyl-3H-diazirin-3-yl)propoxy)carbonyl)amino)hexanoic acid

Introduction

CAS No. :	2231405-65-3	MDL No. :	MFCD31922736
Formula :	C12H22N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RZJVINTUKBDURT-VIFPVBQESA-N
M.W :	286.33	Pubchem ID :	137346508
Synonyms :		Chemical Name :	(S)-2-Amino-6-(((3-(3-methyl-3H-diazirin-3-yl)propoxy)carbonyl)amino)hexanoic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	12
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	78.18
TPSA :	126.37 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) :	-9.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	-1.58
Log Po/w (WLOGP) :	-0.17
Log Po/w (MLOGP) :	-1.78
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	-0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.17
Solubility :	426.0 mg/ml ; 1.49 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.57
Solubility :	77.9 mg/ml ; 0.272 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	1.58 mg/ml ; 0.00552 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.65

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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