2-Amino-2-(hydroxymethyl)propane-1,3-diol hemi(2,2'-((2-chloro-5-cyano-1,3-phenylene)bis(azanediyl))

Introduction

CAS No. :	63610-09-3	MDL No. :	MFCD04112765
Formula :	C19H28ClN5O12	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JJOFNSLZHKIJEV-UHFFFAOYSA-N
M.W :	553.91	Pubchem ID :	11192129
Synonyms :	U-42585E;Alomide	Chemical Name :	2-Amino-2-(hydroxymethyl)propane-1,3-diol hemi(2,2'-((2-chloro-5-cyano-1,3-phenylene)bis(azanediyl))bis(2-oxoacetate))

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	12
Num. H-bond acceptors :	15.0
Num. H-bond donors :	12.0
Molar Refractivity :	123.48
TPSA :	330.01 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-16.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	-9.78
Log Po/w (WLOGP) :	-4.8
Log Po/w (MLOGP) :	-4.77
Log Po/w (SILICOS-IT) :	-0.29
Consensus Log Po/w :	-3.64

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	3.56
Solubility :	2010000.0 mg/ml ; 3620.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.67
Solubility :	2570000.0 mg/ml ; 4650.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.83
Solubility :	8.16 mg/ml ; 0.0147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.54

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P301+P312-P305+P351+P338-P314	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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