Canonical Smiles : CC1=CC2=C(C=C1OC)NC3=C2C=CC4=C3OC(C=C4)(C)C
Inchi Key : MPZVRTAJDVSDSH-UHFFFAOYSA-N
IUPAC : 9-methoxy-2,2,8-trimethyl-11H-pyrano[2,3-a]carbazole
Pubchem ID : 10541752
Smiles : CC1=CC2=C(C=C1OC)NC3=C2C=CC4=C3OC(C=C4)(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 293.14
Volume : 313.076
Density : 0.936
nHA : 3
nHD : 1
nRot : 1
nRing : 4
Max Ring : 17
nHet: 3
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 0
TPSA : 34.25
logS : -5.344
logP: 5.685
logD7.4 : 4.681
ABSORPTION
Caco-2 Permeability : -4.989
MDCK Permeability : 0.0000161874
Pgp-inhibitor : 0.949
Pgp-substrate : 0.017
HIA : 0.037
F20% : 0.006
F30% : 0.278
DISTRIBUTION
PPB : 0.979345
VD : 0.805
BBB Penetration : 0.457
Fu : 0.0156272
METABOLISM
CYP 1A2 inhibitor : 0.982
CYP 1A2 substrate : 0.957
CYP 2C19 inhibitor : 0.919
CYP 2C19 substrate : 0.52
CYP 2C9 inhibitor : 0.821
CYP 2C9 substrate : 0.925
CYP 2D6 inhibitor : 0.927
CYP 2D6 substrate : 0.906
CYP 3A4 inhibitor : 0.823
CYP 3A4 substrate : 0.65
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MEDICINAL CHEMISTRY
QED : 0.698
SAscore : 2.804
Fsp : 0.263
MCE-18 : 47.917
NPscore : 1.399
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.34
H-HT : 0.873
DILI : 0.588
AMES Toxicity : 0.669
Rat Oral Acute Toxicity : 0.967
FDAMDD : 0.875
Skin Sensitization : 0.328
Carcinogencity : 0.917
Eye Corrosion : 0.003
Eye Irritation : 0.275
Respiratory Toxicity : 0.966
Bioconcentration Factor : 2.88
IGC50 : 4.47
LC50FM : 5.062
LC50DM : 6.003
NR-AR : 0.03
NR-AR-LBD: 0.077
NR-AhR : 0.975
NR-Aromatase : 0.829
NR-ER : 0.238
NR-ER-LBD : 0.726
NR-PPAR-gamma : 0.406
SR-ARE : 0.899
SR-ATAD5 : 0.699
SR-HSE : 0.946
SR-MMP : 0.904
SR-p53 : 0.916
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.081
t1/2 : 0.163
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