Chemoinformaics analysis of 3-Hydroxytirucalla-8,24-diene-21-oic acid


Molecular Weight 815.007 nRot 10
Heavy Atom Molecular Weight 744.447 nRig 38
Exact Molecular Weight 814.471 nRing 7
Solubility: LogS -3.231 nHRing 3
Solubility: LogP 1.756 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 127 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 57 No. of Aromatic Carbocycles 0
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 3
No. of Carbon atom 42 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 15 No. of Arom Bond 0
nHA 15 APOL 128.846
nHD 6 BPOL 85.8485
QED 0.175
Synth 6.279
Natural Product Likeliness 2.346
NR-PPAR-gamma 0.024
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.599
Pgp-sub 0.063
HIA 0.258
CACO-2 -5.194
MDCK 0.000147897
BBB 0.033
PPB 0.307835
VDSS 0.278
FU 0.222673
CYP1A2-inh 0
CYP1A2-sub 0.597
CYP2c19-inh 0.001
CYP2c19-sub 0.851
CYP2c9-inh 0
CYP2c9-sub 0.022
CYP2d6-inh 0
CYP2d6-sub 0.13
CYP3a4-inh 0.013
CYP3a4-sub 0.714
CL 4.02
T12 0.012
hERG 0.081
Ames 0.111
ROA 0.991
SkinSen 0.004
Carcinogencity 0.101
EI 0.002
Respiratory 0.029
NR-Aromatase 0.734
Antiviral Yes
Prediction 0.852466