Chemoinformaics analysis of TIRUCALLA-7-24-DIEN-3-BETA-OL


Molecular Weight 426.729 nRot 4
Heavy Atom Molecular Weight 376.329 nRig 21
Exact Molecular Weight 426.386 nRing 4
Solubility: LogS -6.308 nHRing 0
Solubility: LogP 7.95 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 84.2417
nHD 1 BPOL 50.1604
QED 0.448
Synth 4.588
Natural Product Likeliness 3.569
NR-PPAR-gamma 0.028
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.034
Pgp-sub 0
HIA 0.007
CACO-2 -4.786
MDCK 0.00000754
BBB 0.768
PPB 1.00447
VDSS 2.604
FU 0.0173179
CYP1A2-inh 0.04
CYP1A2-sub 0.357
CYP2c19-inh 0.084
CYP2c19-sub 0.953
CYP2c9-inh 0.131
CYP2c9-sub 0.47
CYP2d6-inh 0.05
CYP2d6-sub 0.501
CYP3a4-inh 0.287
CYP3a4-sub 0.531
CL 19.407
T12 0.006
hERG 0.015
Ames 0.007
ROA 0.106
SkinSen 0.042
Carcinogencity 0.025
EI 0.024
Respiratory 0.973
NR-Aromatase 0.298
Antiviral No
Prediction 0.596074