Chemoinformaics analysis of 6-Isopropenyl-4,8a-dimethyldecahydro-1-naphthalenol


Molecular Weight 222.372 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 222.198 nRing 2
Solubility: LogS -4.07 nHRing 0
Solubility: LogP 3.903 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 1 BPOL 26.0834
QED 0.669
Synth 3.958
Natural Product Likeliness 2.994
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.535
MDCK 0.0000174
BBB 0.943
PPB 0.77808
VDSS 1.199
FU 0.142308
CYP1A2-inh 0.161
CYP1A2-sub 0.705
CYP2c19-inh 0.04
CYP2c19-sub 0.85
CYP2c9-inh 0.207
CYP2c9-sub 0.618
CYP2d6-inh 0.004
CYP2d6-sub 0.884
CYP3a4-inh 0.069
CYP3a4-sub 0.302
CL 16.415
T12 0.126
hERG 0.036
Ames 0.014
ROA 0.053
SkinSen 0.179
Carcinogencity 0.063
EI 0.15
Respiratory 0.833
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.895725