OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Norholadiene


Physiochemical Properties
Molecular Weight 311.469 nRot 0
Heavy Atom Molecular Weight 282.237 nRig 25
Exact Molecular Weight 311.225 nRing 5
Solubility: LogS -4.527 nHRing 1
Solubility: LogP 3.58 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 4
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 56.309
nHD 1 BPOL 30.531
Medicinal Chemistry Properties
QED 0.688
Synth 5.305
Natural Product Likeliness 2.952
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.562
Pgp-sub 0
HIA 0.008
CACO-2 -4.762
Distribution
MDCK 0.0000105
BBB 0.901
PPB 0.782409
VDSS 0.829
Metabolism
FU 0.159592
CYP1A2-inh 0.042
CYP1A2-sub 0.235
CYP2c19-inh 0.13
CYP2c19-sub 0.865
CYP2c9-inh 0.109
CYP2c9-sub 0.096
CYP2d6-inh 0.849
CYP2d6-sub 0.436
CYP3a4-inh 0.884
CYP3a4-sub 0.757
Excretion
CL 14.514
T12 0.126
Toxicity
hERG 0.07
Ames 0.008
ROA 0.451
SkinSen 0.113
Carcinogencity 0.777
EI 0.008
Respiratory 0.978
NR-Aromatase 0.008
Antiviral Prediction
Antiviral No
Prediction 0.693653
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