(4S,4aS,5aR,12aS)-9-(2-(tert-Butylamino)acetamido)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1

Introduction

CAS No. :	220620-09-7	MDL No. :	MFCD00935753
Formula :	C29H39N5O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SOVUOXKZCCAWOJ-HJYUBDRYSA-N
M.W :	585.65	Pubchem ID :	54686904
Synonyms :	GAR-936;Glycylcycline;trade name: TYGACL.;TBG-MINO;WAY-GAR-936	Chemical Name :	(4S,4aS,5aR,12aS)-9-(2-(tert-Butylamino)acetamido)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.52
Num. rotatable bonds :	8
Num. H-bond acceptors :	10.0
Num. H-bond donors :	7.0
Molar Refractivity :	154.95
TPSA :	205.76 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) :	-10.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	-0.19
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	-2.05
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	0.03

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.69 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.124 mg/ml ; 0.000211 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.135 mg/ml ; 0.000231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.93

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P261-P272-P273-P280-P302+P352-P305+P351+P338+P310-P308+P313-P333+P313-P391-P405-P501	UN#:	3077
Hazard Statements:	H317-H318-H360-H400-H411	Packing Group:	Ⅲ
GHS Pictogram:

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