Chemoinformaics analysis of 3-METHOXY-6-METHYL-9H-CARBAZOLE


Molecular Weight 211.264 nRot 1
Heavy Atom Molecular Weight 198.16 nRig 24
Exact Molecular Weight 211.1 nRing 3
Solubility: LogS -3.934 nHRing 1
Solubility: LogP 2.049 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 1 No. of Arom Bond 15
nHA 1 APOL 33.9503
nHD 1 BPOL 15.3477
QED 0.334
Synth 5.347
Natural Product Likeliness 3.117
NR-PPAR-gamma 0.117
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.661
Pgp-sub 0.065
HIA 0.337
CACO-2 -5.059
MDCK 0.0000226
BBB 0.974
PPB 0.691451
VDSS 0.538
FU 0.189626
CYP1A2-inh 0.001
CYP1A2-sub 0.193
CYP2c19-inh 0.018
CYP2c19-sub 0.868
CYP2c9-inh 0.027
CYP2c9-sub 0.202
CYP2d6-inh 0.004
CYP2d6-sub 0.089
CYP3a4-inh 0.715
CYP3a4-sub 0.451
CL 4.028
T12 0.214
hERG 0.003
Ames 0.028
ROA 0.907
SkinSen 0.02
Carcinogencity 0.853
EI 0.006
Respiratory 0.954
NR-Aromatase 0.885
Antiviral Yes
Prediction 0.690475