(4S,4aS,5aR,12aS)-9-Amino-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,1

Introduction

CAS No. :	149934-21-4	MDL No. :	MFCD00919549
Formula :	C23H29ClN4O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MQRUQMWLTBRONP-KBTHSJHISA-N
M.W :	508.95	Pubchem ID :	54735209
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	6.0
Molar Refractivity :	129.94
TPSA :	190.65 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) :	-9.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	-1.88
Log Po/w (SILICOS-IT) :	-1.2
Consensus Log Po/w :	-0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.473 mg/ml ; 0.00093 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0945 mg/ml ; 0.000186 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	9.16 mg/ml ; 0.018 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.26

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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