Chemoinformaics analysis of 9-METHOXYCAMPTOTHECIN


Molecular Weight 378.384 nRot 2
Heavy Atom Molecular Weight 360.24 nRig 27
Exact Molecular Weight 378.122 nRing 5
Solubility: LogS -4.761 nHRing 4
Solubility: LogP 2.2 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 7 APOL 53.2823
nHD 1 BPOL 26.1157
QED 0.537
Synth 3.225
Natural Product Likeliness 0.942
NR-PPAR-gamma 0.868
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.019
Pgp-sub 0.042
HIA 0.007
CACO-2 -4.962
MDCK 0.0000177
BBB 0.445
PPB 0.887043
VDSS 0.851
FU 0.0458658
CYP1A2-inh 0.904
CYP1A2-sub 0.955
CYP2c19-inh 0.585
CYP2c19-sub 0.546
CYP2c9-inh 0.571
CYP2c9-sub 0.508
CYP2d6-inh 0.026
CYP2d6-sub 0.609
CYP3a4-inh 0.648
CYP3a4-sub 0.465
CL 8.853
T12 0.295
hERG 0.205
Ames 0.868
ROA 0.751
SkinSen 0.034
Carcinogencity 0.798
EI 0.015
Respiratory 0.097
NR-Aromatase 0.943
Antiviral Yes
Prediction 0.729337