Chemoinformaics analysis of 5-ALPHA-TIRUCALLA-8-23-DIEN-3-BETA-OL


Molecular Weight 482.793 nRot 5
Heavy Atom Molecular Weight 428.361 nRig 22
Exact Molecular Weight 482.412 nRing 4
Solubility: LogS -6.827 nHRing 0
Solubility: LogP 8.055 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 89 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 92.7208
nHD 0 BPOL 56.7772
QED 0.288
Synth 4.753
Natural Product Likeliness 3.186
NR-PPAR-gamma 0.248
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.646
Pgp-sub 0
HIA 0.015
CACO-2 -4.827
MDCK 0.00000821
BBB 0.074
PPB 0.970932
VDSS 3.559
FU 0.0142169
CYP1A2-inh 0.025
CYP1A2-sub 0.419
CYP2c19-inh 0.079
CYP2c19-sub 0.98
CYP2c9-inh 0.098
CYP2c9-sub 0.648
CYP2d6-inh 0.04
CYP2d6-sub 0.435
CYP3a4-inh 0.36
CYP3a4-sub 0.801
CL 7.269
T12 0.005
hERG 0.004
Ames 0.008
ROA 0.014
SkinSen 0.035
Carcinogencity 0.023
EI 0.15
Respiratory 0.485
NR-Aromatase 0.271
Antiviral No
Prediction 0.658591