Canonical Smiles : Cc(C)C1Ccc(=C)C2Ccc(C2C1)(C)O
Inchi Key : Pfcpfinceomqfy-Lxtvhrrpsa-N
IUPAC : (1R,3Ar,7R,8Ar)-1-Methyl-4-Methylidene-7-Propan-2-Yl-2,3,3A,5,6,7,8,8A-Octahydroazulen-1-Ol
Pubchem ID : 101286216
Smiles : C=C1CCC(C(C)C)CC2C1CCC2(C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 257.037
Density : 0.864
nHA : 1
nHD : 1
nRot : 1
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 4
TPSA : 20.23
logS : -4.434
logP: 4.024
logD7.4 : 3.771
ABSORPTION
Caco-2 Permeability : -4.432
MDCK Permeability : 0.0000158267
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.014
F30% : 0.015
DISTRIBUTION
PPB : 0.863879
VD : 0.881
BBB Penetration : 0.963
Fu : 0.109633
METABOLISM
CYP 1A2 inhibitor : 0.111
CYP 1A2 substrate : 0.586
CYP 2C19 inhibitor : 0.06
CYP 2C19 substrate : 0.908
CYP 2C9 inhibitor : 0.224
CYP 2C9 substrate : 0.654
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.82
CYP 3A4 inhibitor : 0.145
CYP 3A4 substrate : 0.592
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MEDICINAL CHEMISTRY
QED : 0.669
SAscore : 4.122
Fsp : 0.867
MCE-18 : 37
NPscore : 3.022
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.152
DILI : 0.255
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.042
FDAMDD : 0.039
Skin Sensitization : 0.047
Carcinogencity : 0.078
Eye Corrosion : 0.006
Eye Irritation : 0.292
Respiratory Toxicity : 0.089
Bioconcentration Factor : 2.418
IGC50 : 3.814
LC50FM : 4.124
LC50DM : 4.68
NR-AR : 0.006
NR-AR-LBD: 0.003
NR-AhR : 0.002
NR-Aromatase : 0.004
NR-ER : 0.207
NR-ER-LBD : 0.528
NR-PPAR-gamma : 0.002
SR-ARE : 0.026
SR-ATAD5 : 0.003
SR-HSE : 0.048
SR-MMP : 0.215
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 13.925
t1/2 : 0.115
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