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trans-4-Methylcyclohexylamine

trans-4-Methylcyclohexylamine

CAS No. :2523-55-9MDL No. :Formula :C7H15NBoiling Point :-Linear Structure Formula :-InChI Key :KSMVBYPXNKCPAJ-UHFFFAOYS

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CAS No. :2523-55-9 Brand :Qitai
Formula :C7H15N M.W :113.20

Introduction

CAS No. :2523-55-9 MDL No. :
Formula : C7H15N Boiling Point : -
Linear Structure Formula :- InChI Key :KSMVBYPXNKCPAJ-UHFFFAOYSA-N
M.W : 113.20 Pubchem ID :80604
Synonyms :
Chemical Name :trans-4-Methylcyclohexylamine

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.36
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 1.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.51
Solubility : 3.53 mg/ml ; 0.0312 mol/l
Class : Very soluble
Log S (Ali) : -1.69
Solubility : 2.34 mg/ml ; 0.0206 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.06
Solubility : 9.95 mg/ml ; 0.0879 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95
Signal Word:Danger Class:3,8
Precautionary Statements:P210-P233-P240-P241+P242+P243-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P370+P378-P403+P235-P405-P501 UN#:2733
Hazard Statements:H225-H314 Packing Group:Ⅱ
GHS Pictogram:

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